[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate

C20H24BrNO4 — CID 75364434

IUPAC[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate
SMILESNC(=O)COc1cccc(COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C20H24BrNO4/c21-20-8-14-4-15(9-20)7-19(6-14,12-20)18(24)26-10-13-2-1-3-16(5-13)25-11-17(22)23/h1-3,5,14-15H,4,6-12H2,(H2,22,23)
InChIKeyZNHXQXGAFOLDPK-UHFFFAOYSA-N
MW422.32 g/mol
LogP3.33
Rot. Bonds6

About [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate

[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate (PubChem CID 75364434) has the molecular formula C20H24BrNO4 and a molecular weight of 422.32 g/mol. Its IUPAC name is [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate.

Molecular Properties

Compound Name[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate
PubChem CID75364434
Molecular FormulaC20H24BrNO4
Molecular Weight422.32 g/mol
Exact Mass421.09
IUPAC Name[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate
SMILESNC(=O)COc1cccc(COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c1
InChIInChI=1S/C20H24BrNO4/c21-20-8-14-4-15(9-20)7-19(6-14,12-20)18(24)26-10-13-2-1-3-16(5-13)25-11-17(22)23/h1-3,5,14-15H,4,6-12H2,(H2,22,23)
InChIKeyZNHXQXGAFOLDPK-UHFFFAOYSA-N
XLogP3.33
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate?
The IUPAC name of [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate (CID 75364434) is [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate.
What is the SMILES notation for [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate?
The canonical SMILES for [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate is NC(=O)COc1cccc(COC(=O)C23CC4CC(CC(Br)(C4)C2)C3)c1.
What is the InChIKey of [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate?
The InChIKey is ZNHXQXGAFOLDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrNO4/c21-20-8-14-4-15(9-20)7-19(6-14,12-20)18(24)26-10-13-2-1-3-16(5-13)25-11-17(22)23/h1-3,5,14-15H,4,6-12H2,(H2,22,23).
What are the key properties of [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate?
[3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate has a molecular weight of 422.32 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-amino-2-oxoethoxy)phenyl]methyl 3-bromoadamantane-1-carboxylate is sourced from PubChem (CID 75364434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).